N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

C24H18F2N4O3S — CID 126737395

IUPACN-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C24H18F2N4O3S/c1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26/h3,5-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33)
InChIKeyLXZARLRARSFPGE-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.73
Rot. Bonds6

About N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide

N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (PubChem CID 126737395) has the molecular formula C24H18F2N4O3S and a molecular weight of 480.50 g/mol. Its IUPAC name is N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
PubChem CID126737395
Molecular FormulaC24H18F2N4O3S
Molecular Weight480.50 g/mol
Exact Mass480.11
IUPAC NameN-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
SMILESCC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1
InChIInChI=1S/C24H18F2N4O3S/c1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26/h3,5-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33)
InChIKeyLXZARLRARSFPGE-UHFFFAOYSA-N
XLogP4.73
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide (CID 126737395) is N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is CC#CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)c1.
What is the InChIKey of N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
The InChIKey is LXZARLRARSFPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O3S/c1-2-4-21(32)27-15-5-3-6-16(12-15)30-18-8-7-14(13-31)11-17(18)28-24(30)29-23(33)20-10-9-19(34-20)22(25)26/h3,5-12,22,31H,13H2,1H3,(H,27,32)(H,28,29,33).
What are the key properties of N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide?
N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide has a molecular weight of 480.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(but-2-ynoylamino)phenyl]-5-(hydroxymethyl)benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide is sourced from PubChem (CID 126737395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).